#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-04-26 13:36:45 +0300 (Thu, 26 Apr 2018) $
#$Revision: 504 $
#$URL: svn://172.16.1.111/rod/cif/1/00/00/1000058.rod $
#------------------------------------------------------------------------------
#
# This file is available in the Raman Open Database (ROD),
# http://solsa.crystallography.net/rod/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000058
loop_
_publ_author_name
'Ballirano, P.'
'Bosi, F.'
_publ_section_title
;
 Thermal behavior of afghanite, an ABABACAC member of the cancrinite group
;
_journal_name_full               'American Mineralogist'
_journal_page_first              630
_journal_page_last               640
_journal_paper_doi               10.2138/am.2012.3898
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        'Case Collina, Latium, Italy'
_chemical_formula_sum            'Al12 Ca5.515 Cl3 K2.505 Na7.5 O60 S3 Si12'
_chemical_name_mineral           Afghanite
_space_group_IT_number           159
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   12.7961
_cell_length_b                   12.7961
_cell_length_c                   21.4094
_cell_volume                     3035.920
_exptl_crystal_density_diffrn    2.532
_cod_original_cell_volume        3035.921
_cod_original_formula_sum        'Na7.5 K2.505 Ca5.515 Si12 Al12 O60 S3 Cl3'
_cod_database_code               9016533
_raman_determination_method      experimental
_raman_measurement_device.location 'Arizona University'
_raman_measurement_device.company 'Thermo Scientific'
_raman_measurement_device.model  'Nicolet Almega XR'
_raman_measurement_device.optics_type microscope
_raman_measurement_device.microscope_system dispersive
_raman_measurement_device.microscope_objective_magnification 50
_raman_measurement_device.microscope_numerical_aperture 0.5
_raman_measurement_device.excitation_laser_type helium-neon
_raman_measurement_device.excitation_laser_wavelength 780
_raman_measurement_device.configuration simple
_raman_measurement_device.resolution 4
_raman_measurement_device.power_on_sample 12
_raman_measurement_device.direction_polarization unoriented
_raman_measurement_device.spot_size 1
_raman_measurement_device.diffraction_grating 400
_raman_measurement.environment   Air
_raman_measurement.environment_details
;
 The sample was measured in air.
;
_raman_measurement.temperature   300
_raman_measurement.pressure      100
_raman_measurement.background_subtraction no
_raman_measurement.background_subtraction_details
;
 No background subtraction method was applied.
;
_raman_measurement.baseline_correction no
_raman_measurement.baseline_correction_details
;
 No baseline correction method was applied.
;
_raman_measurement.integration_time 10
_rod_data_source.file            R060422.rod
_rod_data_source.block           3500000
_rod_database.code               1000058
loop_
_raman_complementary.id
_raman_complementary.method
1 XRD
loop_
_raman_measurement_device_calibration.id
_raman_measurement_device_calibration.standard
1 neon_lamp
loop_
_rod_related_entry.id
_rod_related_entry.code
_rod_related_entry.database
_rod_related_entry.uri
_rod_related_entry.description
1 9016533 COD http://www.crystallography.net/cod/9016533.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
121.4609 0.0000000E+00
121.9430 0.8964840
122.4251 1.070557
122.9073 0.8852540
123.3894 1.152832
123.8715 1.543213
124.3536 2.164673
124.8357 4.408691
125.3178 6.970093
125.8000 7.712524
126.2821 6.493042
126.7642 3.821655
127.2463 1.449951
127.7284 4.3212999E-02
128.2105 0.6614990
128.6927 0.6142580
129.1748 0.1232910
129.6569 1.490601
130.1390 4.102783
130.6211 8.432739
131.1032 11.16638
131.5854 9.208496
132.0675 5.479614
132.5496 2.434448
133.0317 0.8594970
133.5138 0.6346440
133.9959 1.686523
134.4781 5.246582
134.9602 8.118530
135.4423 9.399414
135.9244 9.570190
136.4065 9.162964
136.8886 8.404053
137.3708 7.357056
137.8529 6.968018
138.3350 8.001465
138.8171 8.966431
139.2992 9.454346
139.7813 9.581177
140.2635 9.703491
140.7456 10.15430
141.2277 11.01343
141.7098 11.41101
142.1919 10.60608
142.6740 10.03979
143.1561 11.05896
143.6383 13.51660
144.1204 15.53247
144.6025 14.85840
145.0846 10.88708
145.5667 8.451294
146.0488 9.066162
146.5310 10.70569
147.0131 10.92603
147.4952 9.056274
147.9773 7.060913
148.4594 7.681152
148.9415 10.43384
149.4237 12.92175
149.9058 14.03796
150.3879 14.20264
150.8700 14.52637
151.3521 15.13708
151.8342 16.05359
152.3164 17.36182
152.7985 19.00269
153.2806 20.58008
153.7627 22.11511
154.2448 23.63098
154.7269 23.87097
155.2091 21.12476
155.6912 18.14282
156.1733 16.11340
156.6554 15.19678
157.1375 15.11743
157.6196 15.56653
158.1018 16.53198
158.5839 18.12415
159.0660 21.72766
159.5481 24.96338
160.0302 25.95239
160.5123 24.37170
160.9945 21.63306
161.4766 20.17712
161.9587 20.43909
162.4408 21.55896
162.9229 24.44836
163.4050 27.68347
163.8871 29.88025
164.3693 30.53857
164.8514 30.21716
165.3335 30.23291
165.8156 30.86963
166.2977 31.44885
166.7798 31.92200
167.2620 32.29919
167.7441 32.65698
168.2262 33.07422
168.7083 33.38110
169.1904 32.98743
169.6725 31.41296
170.1547 30.15295
170.6368 30.18579
171.1189 31.11707
171.6010 31.44995
172.0831 30.01721
172.5652 28.03931
173.0474 27.93054
173.5295 30.65210
174.0116 33.73706
174.4937 35.04785
174.9758 34.67810
175.4579 34.06616
175.9401 33.69690
176.4222 33.74194
176.9043 34.09387
177.3864 34.85791
177.8685 35.50574
178.3506 34.99451
178.8328 32.75232
179.3149 31.75305
179.7970 34.26160
180.2791 37.83301
180.7612 40.33447
181.2433 40.93018
181.7255 40.43469
182.2076 40.60364
182.6897 41.82275
183.1718 43.02124
183.6539 44.48499
184.1360 45.67236
184.6181 45.92139
185.1003 44.85010
185.5824 42.70264
186.0645 40.62830
186.5466 38.17224
187.0287 36.68713
187.5108 36.75342
187.9930 37.71924
188.4751 38.90723
188.9572 39.95032
189.4393 40.75537
189.9214 40.90002
190.4035 40.42542
190.8857 39.32080
191.3678 36.67322
191.8499 33.48193
192.3320 31.50586
192.8141 31.93652
193.2962 34.39490
193.7784 35.96667
194.2605 36.58789
194.7426 36.65417
195.2247 35.58264
195.7068 33.94373
196.1889 33.48779
196.6711 35.62854
197.1532 39.52917
197.6353 41.37183
198.1174 39.80664
198.5995 37.79211
199.0816 37.00659
199.5638 37.31482
200.0459 37.55090
200.5280 36.74280
201.0101 35.30798
201.4922 34.70862
201.9743 35.78748
202.4565 37.11450
202.9386 37.70288
203.4207 37.59180
203.9028 36.61267
204.3849 33.21191
204.8670 29.24609
205.3492 27.75049
205.8313 30.55908
206.3134 34.49573
206.7955 35.56860
207.2776 33.41272
207.7597 30.56519
208.2419 26.80994
208.7240 23.22070
209.2061 21.21338
209.6882 21.71570
210.1703 23.42371
210.6524 23.99048
211.1346 22.89685
211.6167 21.96716
212.0988 22.40601
212.5809 23.01294
213.0630 22.50757
213.5451 20.27026
214.0273 17.02185
214.5094 14.35376
214.9915 12.08154
215.4736 10.98047
215.9557 11.86292
216.4378 13.36536
216.9200 14.22070
217.4021 13.85657
217.8842 12.77979
218.3663 11.98120
218.8484 11.31384
219.3305 10.81824
219.8127 10.81787
220.2948 10.97827
220.7769 10.91406
221.2590 10.40552
221.7411 9.508789
222.2232 8.562988
222.7054 7.175049
223.1875 6.331299
223.6696 6.743164
224.1517 7.483032
224.6338 7.282715
225.1159 5.540161
225.5980 2.964966
226.0802 1.645020
226.5623 2.880371
227.0444 3.874023
227.5265 4.345947
228.0086 4.495483
228.4907 4.636353
228.9729 4.922852
229.4550 5.117798
229.9371 4.523438
230.4192 2.269287
230.9013 0.6293950
231.3834 0.1401370
231.8656 0.4356690
232.3477 1.060913
232.8298 1.886108
233.3119 2.802246
233.7940 3.622437
234.2761 4.489624
234.7583 4.972290
235.2404 4.603027
235.7225 3.826294
236.2046 3.415039
236.6867 3.632324
237.1688 4.275879
237.6510 5.144043
238.1331 6.334961
238.6152 7.200806
239.0973 7.615234
239.5794 7.542725
240.0615 6.789063
240.5437 5.102417
241.0258 3.114380
241.5079 1.491211
241.9900 0.1682130
242.4721 0.5139160
242.9542 7.1533002E-02
243.4364 1.424561
243.9185 2.208374
244.4006 2.007080
244.8827 1.476318
245.3648 1.101929
245.8469 0.8968510
246.3290 1.143188
246.8112 2.549927
247.2933 4.567505
247.7754 5.396973
248.2575 4.252563
248.7396 2.802246
249.2217 2.239868
249.7039 2.424316
250.1860 2.950684
250.6681 3.991943
251.1502 5.267212
251.6323 5.727783
252.1144 5.122437
252.5966 3.960205
253.0787 2.060181
253.5608 0.1177980
254.0429 1.515503
254.5250 1.128906
255.0071 0.5327150
255.4893 1.490967
255.9714 1.544189
256.4535 1.145386
256.9356 7.9590000E-02
257.4177 1.161621
257.8998 1.689941
258.3820 0.7075200
258.8641 1.199219
259.3462 1.900879
259.8283 0.7880860
260.3104 0.6087650
260.7925 2.315308
261.2747 3.820190
261.7568 4.345093
262.2389 3.367432
262.7210 1.436401
263.2031 6.9335997E-02
263.6852 0.8026120
264.1674 0.8809810
264.6495 0.7684330
265.1316 2.759033
265.6137 3.495972
266.0958 2.252563
266.5779 0.1829830
267.0601 2.015747
267.5422 3.266968
268.0243 3.757935
268.5064 3.138428
268.9885 2.075562
269.4706 1.079468
269.9528 0.3398440
270.4349 0.1571040
270.9170 0.3947750
271.3991 0.1131590
271.8812 9.3018003E-02
272.3633 0.7973630
272.8455 1.483398
273.3276 1.328613
273.8097 0.2418210
274.2918 0.9207760
274.7739 0.6588130
275.2560 2.419067
275.7382 3.909302
276.2202 2.714355
276.7024 1.108765
277.1845 0.5827640
277.6666 1.296265
278.1487 2.367188
278.6308 2.699341
279.1129 1.969604
279.5951 1.631592
280.0772 1.992188
280.5593 2.417847
281.0414 2.778442
281.5235 2.931641
282.0056 2.597534
282.4878 1.398560
282.9699 0.8935550
283.4520 2.212280
283.9341 2.082886
284.4162 1.713989
284.8983 1.270752
285.3805 0.9235840
285.8626 0.9638670
286.3447 1.644043
286.8268 2.957153
287.3089 4.380859
287.7910 6.456177
288.2732 7.999756
288.7553 8.399292
289.2374 8.059326
289.7195 7.713867
290.2016 7.799072
290.6837 8.219238
291.1659 8.464233
291.6480 7.102051
292.1301 7.202637
292.6122 10.51880
293.0943 15.26147
293.5764 18.92322
294.0586 20.36621
294.5407 20.27332
295.0228 20.46912
295.5049 20.72510
295.9870 21.59033
296.4691 23.02747
296.9513 25.09985
297.4334 28.23877
297.9155 32.51111
298.3976 36.98694
298.8797 40.05225
299.3618 40.70581
299.8440 41.63928
300.3261 42.48865
300.8082 43.92114
301.2903 46.65112
301.7724 50.67737
302.2545 55.32007
302.7367 59.99731
303.2188 65.02649
303.7009 68.42383
304.1830 68.98840
304.6651 69.12915
305.1472 70.17285
305.6294 72.18274
306.1115 74.73047
306.5936 77.55713
307.0757 80.73083
307.5578 82.92810
308.0399 83.07166
308.5221 83.50171
309.0042 85.26636
309.4863 88.15332
309.9684 91.47607
310.4505 94.82019
310.9326 98.17847
311.4148 101.4537
311.8969 104.9048
312.3790 108.1067
312.8611 110.2874
313.3432 112.2679
313.8253 115.6504
314.3075 121.2238
314.7896 128.0719
315.2717 133.9263
315.7538 137.4838
316.2359 142.1666
316.7180 149.0902
317.2001 156.8661
317.6823 164.1580
318.1644 170.5522
318.6465 176.1088
319.1286 180.8214
319.6107 183.6285
320.0928 188.6049
320.5750 197.3650
321.0571 207.1787
321.5392 216.0685
322.0213 223.7111
322.5034 230.8406
322.9855 238.1223
323.4677 245.7190
323.9498 253.3906
324.4319 260.6404
324.9140 268.4218
325.3961 277.6744
325.8782 287.9856
326.3604 298.2311
326.8425 307.6699
327.3246 316.3202
327.8067 324.5248
328.2888 331.3679
328.7709 338.8690
329.2531 347.8597
329.7352 357.8000
330.2173 367.9418
330.6994 377.9873
331.1815 387.7771
331.6636 396.8654
332.1458 404.3231
332.6279 412.1018
333.1100 420.1794
333.5921 428.4584
334.0742 436.7645
334.5563 445.0284
335.0385 453.9266
335.5206 464.5645
336.0027 478.3752
336.4848 490.1813
336.9669 499.1907
337.4490 507.2256
337.9312 514.9116
338.4133 522.6355
338.8954 531.1127
339.3775 541.2413
339.8596 553.3611
340.3417 563.4266
340.8239 568.8013
341.3060 575.0464
341.7881 585.2192
342.2702 597.7603
342.7523 609.0768
343.2344 616.7886
343.7166 621.8235
344.1987 628.6448
344.6808 639.6963
345.1629 649.8501
345.6450 658.0781
346.1271 665.3716
346.6093 672.7742
347.0914 680.5881
347.5735 688.6743
348.0556 696.6016
348.5377 704.6359
349.0198 712.2186
349.5020 719.4989
349.9841 726.1656
350.4662 731.7429
350.9483 736.3318
351.4304 740.6293
351.9125 745.4026
352.3947 750.8127
352.8768 755.5890
353.3589 759.4280
353.8410 762.8993
354.3231 766.2373
354.8052 769.3622
355.2874 772.1956
355.7695 774.7703
356.2516 776.8843
356.7337 777.3784
357.2158 775.2180
357.6979 772.6182
358.1800 770.2571
358.6621 767.5596
359.1443 763.9045
359.6264 759.0254
360.1085 753.2571
360.5906 747.1305
361.0727 740.6835
361.5548 733.7527
362.0370 727.4016
362.5191 719.8350
363.0012 709.2073
363.4833 695.6859
363.9654 681.7883
364.4475 670.3223
364.9297 661.5074
365.4118 651.3633
365.8939 639.5682
366.3760 626.6116
366.8581 612.2798
367.3402 597.0394
367.8224 581.7825
368.3045 567.2319
368.7866 552.9835
369.2687 537.7819
369.7508 521.4705
370.2329 504.5573
370.7151 486.4924
371.1972 468.2836
371.6793 450.8275
372.1614 434.6085
372.6435 418.5846
373.1256 401.1993
373.6078 382.3020
374.0899 364.7375
374.5720 349.8334
375.0541 335.8746
375.5362 321.6719
376.0183 307.1460
376.5005 292.7434
376.9826 278.1921
377.4647 263.8676
377.9468 251.3955
378.4289 241.7578
378.9110 231.9899
379.3932 219.0731
379.8753 204.6583
380.3574 191.9977
380.8395 182.7271
381.3216 175.0564
381.8037 167.0669
382.2859 158.7397
382.7680 150.2883
383.2501 141.6279
383.7322 133.0370
384.2143 124.7078
384.6964 116.5363
385.1786 109.1951
385.6607 103.7028
386.1428 99.42603
386.6249 94.55505
387.1070 88.55994
387.5891 82.28662
388.0713 76.65332
388.5534 71.60803
389.0355 66.78638
389.5176 62.21277
389.9997 57.77258
390.4818 53.24146
390.9640 48.61926
391.4461 44.32971
391.9282 40.59265
392.4103 37.45984
392.8924 34.96973
393.3745 33.53467
393.8567 32.21057
394.3388 30.44629
394.8209 28.54346
395.3030 27.40308
395.7851 27.47388
396.2672 27.58923
396.7494 25.43982
397.2315 19.28284
397.7136 15.06409
398.1957 14.56628
398.6778 15.03027
399.1599 14.00452
399.6420 11.38123
400.1241 8.796387
400.6063 7.812012
401.0884 8.504028
401.5705 8.102295
402.0526 5.871094
402.5347 3.551147
403.0168 1.112549
403.4990 0.9388430
403.9811 1.495239
404.4632 1.7090000E-02
404.9453 2.394409
405.4274 2.562988
405.9095 1.667236
406.3917 4.402954
406.8738 4.705811
407.3559 4.160889
407.8380 3.738159
408.3201 3.643555
408.8022 3.704956
409.2844 3.802490
409.7665 3.952148
410.2486 3.899048
410.7307 3.335083
411.2128 2.920410
411.6949 2.872681
412.1771 3.105957
412.6592 3.537354
413.1413 4.185059
413.6234 4.814209
414.1055 4.919189
414.5876 4.451904
415.0698 3.603394
415.5519 1.752075
416.0340 2.5146000E-02
416.5161 0.7979740
416.9982 0.5224610
417.4803 0.1965330
417.9625 0.8652340
418.4446 2.328369
418.9267 3.068115
419.4088 2.440552
419.8909 2.076172
420.3730 3.456665
420.8552 5.815430
421.3373 7.593506
421.8194 8.097290
422.3015 7.991455
422.7836 7.809326
423.2657 7.510986
423.7479 7.720947
424.2300 8.917480
424.7121 10.61963
425.1942 11.97522
425.6763 12.83118
426.1584 14.04932
426.6406 16.51526
427.1227 19.48035
427.6048 21.61450
428.0869 22.69458
428.5690 23.42407
429.0511 24.20605
429.5333 25.11426
430.0154 26.96240
430.4975 30.35522
430.9796 33.95959
431.4617 37.40625
431.9438 40.59436
432.4260 43.06641
432.9081 44.42041
433.3902 45.46228
433.8723 48.24451
434.3544 54.78540
434.8365 59.89172
435.3187 61.94873
435.8008 63.30249
436.2829 66.09094
436.7650 70.36475
437.2471 74.72217
437.7292 77.99573
438.2114 80.24048
438.6935 81.35046
439.1756 80.38098
439.6577 79.38416
440.1398 77.77112
440.6219 76.43909
441.1040 77.17249
441.5862 80.79688
442.0683 85.84424
442.5504 89.46936
443.0325 91.16797
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